Drug Information

Drug ID:  NPD803
Drug Name:  TC-2216
Molecular Formula:  C12H17N3
Canonical SMILES:  c1ccc(cn1)N1CCC2(C1)CCCN2
Standard InCHI:  InChI=1S/C12H17N3/c1-3-11(9-13-6-1)15-8-5-12(10-15)4-2-7-14-12/h1,3,6,9,14H,2,4-5,7-8,10H2
Standard InCHIKey:  NXIPMBQVNTWEEX-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD803

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8682 NPC27740
Intermediate Similarity 0.8308 NPC182570
Intermediate Similarity 0.8308 NPC48564
Intermediate Similarity 0.8308 NPC265605
Intermediate Similarity 0.8195 NPC146373
Intermediate Similarity 0.8195 NPC166424
Intermediate Similarity 0.8195 NPC245244
Intermediate Similarity 0.8069 NPC469811
Intermediate Similarity 0.8014 NPC321911
Intermediate Similarity 0.8 NPC63545
Intermediate Similarity 0.7972 NPC476454
Intermediate Similarity 0.7961 NPC317105
Intermediate Similarity 0.7958 NPC73767
Intermediate Similarity 0.7958 NPC110126
Intermediate Similarity 0.7945 NPC179787
Intermediate Similarity 0.7945 NPC201380
Intermediate Similarity 0.7943 NPC105127
Intermediate Similarity 0.7874 NPC27802
Intermediate Similarity 0.7872 NPC96102
Intermediate Similarity 0.7863 NPC471402
Intermediate Similarity 0.7863 NPC297486
Intermediate Similarity 0.7863 NPC240136
Intermediate Similarity 0.7852 NPC325903
Intermediate Similarity 0.7842 NPC82295
Intermediate Similarity 0.7817 NPC84911
Intermediate Similarity 0.7778 NPC469783
Intermediate Similarity 0.7778 NPC469768
Intermediate Similarity 0.7778 NPC469761
Intermediate Similarity 0.7778 NPC469767
Intermediate Similarity 0.7778 NPC469784
Intermediate Similarity 0.7778 NPC469779
Intermediate Similarity 0.7778 NPC469780
Intermediate Similarity 0.777 NPC282398
Intermediate Similarity 0.7755 NPC288838
Intermediate Similarity 0.7754 NPC89490
Intermediate Similarity 0.7746 NPC261195
Intermediate Similarity 0.7746 NPC29886
Intermediate Similarity 0.7724 NPC469766
Intermediate Similarity 0.7718 NPC53947
Intermediate Similarity 0.7712 NPC470204
Intermediate Similarity 0.7698 NPC475105
Intermediate Similarity 0.7698 NPC475090
Intermediate Similarity 0.7698 NPC329896
Intermediate Similarity 0.7662 NPC470203
Intermediate Similarity 0.7655 NPC279081
Intermediate Similarity 0.7638 NPC76540
Intermediate Similarity 0.7638 NPC231655
Intermediate Similarity 0.7597 NPC122141
Intermediate Similarity 0.7591 NPC476322
Intermediate Similarity 0.7589 NPC101165
Intermediate Similarity 0.7589 NPC471322
Intermediate Similarity 0.7584 NPC470111
Intermediate Similarity 0.7582 NPC236711
Intermediate Similarity 0.7581 NPC83987
Intermediate Similarity 0.7568 NPC314372
Intermediate Similarity 0.7562 NPC280852
Intermediate Similarity 0.7552 NPC198988
Intermediate Similarity 0.7551 NPC190296
Intermediate Similarity 0.755 NPC470233
Intermediate Similarity 0.7537 NPC91958
Intermediate Similarity 0.7534 NPC115611
Intermediate Similarity 0.7534 NPC230002
Intermediate Similarity 0.7518 NPC290094
Intermediate Similarity 0.7518 NPC46358
Intermediate Similarity 0.75 NPC325252
Intermediate Similarity 0.7484 NPC82331
Intermediate Similarity 0.7483 NPC40070
Intermediate Similarity 0.7481 NPC235843
Intermediate Similarity 0.7468 NPC216643
Intermediate Similarity 0.7466 NPC88097
Intermediate Similarity 0.7451 NPC476219
Intermediate Similarity 0.7451 NPC476297
Intermediate Similarity 0.745 NPC159856
Intermediate Similarity 0.7448 NPC150259
Intermediate Similarity 0.7448 NPC65408
Intermediate Similarity 0.7436 NPC225018
Intermediate Similarity 0.7419 NPC56765
Intermediate Similarity 0.7419 NPC92796
Intermediate Similarity 0.7419 NPC135141
Intermediate Similarity 0.7407 NPC143603
Intermediate Similarity 0.74 NPC143872
Intermediate Similarity 0.7397 NPC104049
Intermediate Similarity 0.7389 NPC478184
Intermediate Similarity 0.7386 NPC200214
Intermediate Similarity 0.7379 NPC218268
Intermediate Similarity 0.7368 NPC105818
Intermediate Similarity 0.7368 NPC24678
Intermediate Similarity 0.7357 NPC169625
Intermediate Similarity 0.7357 NPC202957
Intermediate Similarity 0.7351 NPC471957
Intermediate Similarity 0.7346 NPC474958
Intermediate Similarity 0.7343 NPC324611
Intermediate Similarity 0.7342 NPC274229
Intermediate Similarity 0.7329 NPC314102
Intermediate Similarity 0.7329 NPC251722
Intermediate Similarity 0.7324 NPC476131
Intermediate Similarity 0.7319 NPC329825
Intermediate Similarity 0.7313 NPC84268
Intermediate Similarity 0.7312 NPC97343
Intermediate Similarity 0.7305 NPC471313
Intermediate Similarity 0.7305 NPC471311
Intermediate Similarity 0.7297 NPC59084
Intermediate Similarity 0.729 NPC476464
Intermediate Similarity 0.7278 NPC90723
Intermediate Similarity 0.7273 NPC259644
Intermediate Similarity 0.7273 NPC469786
Intermediate Similarity 0.7273 NPC69914
Intermediate Similarity 0.7273 NPC25008
Intermediate Similarity 0.7273 NPC469760
Intermediate Similarity 0.7273 NPC469765
Intermediate Similarity 0.7273 NPC73952
Intermediate Similarity 0.7273 NPC469763
Intermediate Similarity 0.7248 NPC63157
Intermediate Similarity 0.7248 NPC473868
Intermediate Similarity 0.7226 NPC75540
Intermediate Similarity 0.7226 NPC212376
Intermediate Similarity 0.7226 NPC70922
Intermediate Similarity 0.7226 NPC34844
Intermediate Similarity 0.7226 NPC80597
Intermediate Similarity 0.7226 NPC211572
Intermediate Similarity 0.7226 NPC477815
Intermediate Similarity 0.7219 NPC204141
Intermediate Similarity 0.7215 NPC253687
Intermediate Similarity 0.7208 NPC216713
Intermediate Similarity 0.7208 NPC470823
Intermediate Similarity 0.7197 NPC221786
Intermediate Similarity 0.7197 NPC474880
Intermediate Similarity 0.7197 NPC293487
Intermediate Similarity 0.7197 NPC477591
Intermediate Similarity 0.7197 NPC475990
Intermediate Similarity 0.7197 NPC206819
Intermediate Similarity 0.7197 NPC318065
Intermediate Similarity 0.7181 NPC2949
Intermediate Similarity 0.7181 NPC284635
Intermediate Similarity 0.7179 NPC469785
Intermediate Similarity 0.7176 NPC231536
Intermediate Similarity 0.7171 NPC316069
Intermediate Similarity 0.717 NPC478182
Intermediate Similarity 0.7161 NPC141926
Intermediate Similarity 0.7152 NPC265710
Intermediate Similarity 0.7134 NPC469762
Intermediate Similarity 0.7134 NPC286427
Intermediate Similarity 0.7132 NPC476566
Intermediate Similarity 0.7117 NPC477611
Intermediate Similarity 0.7114 NPC315348
Intermediate Similarity 0.7114 NPC32002
Intermediate Similarity 0.7114 NPC316811
Intermediate Similarity 0.7108 NPC16659
Intermediate Similarity 0.7105 NPC470440
Intermediate Similarity 0.7103 NPC256893
Intermediate Similarity 0.7097 NPC472260
Intermediate Similarity 0.7095 NPC125746
Intermediate Similarity 0.7091 NPC473380
Intermediate Similarity 0.7091 NPC240088
Intermediate Similarity 0.7089 NPC41257
Intermediate Similarity 0.7086 NPC20144
Intermediate Similarity 0.7073 NPC471579
Intermediate Similarity 0.7071 NPC41174
Intermediate Similarity 0.7066 NPC307191
Intermediate Similarity 0.7044 NPC215584
Intermediate Similarity 0.7044 NPC229173
Intermediate Similarity 0.7044 NPC44773
Intermediate Similarity 0.7034 NPC22079
Intermediate Similarity 0.7025 NPC469897
Intermediate Similarity 0.7013 NPC21605
Intermediate Similarity 0.7 NPC478185
Remote Similarity 0.6993 NPC285731
Remote Similarity 0.6993 NPC86288
Remote Similarity 0.6993 NPC467188
Remote Similarity 0.6985 NPC143156
Remote Similarity 0.6982 NPC108011
Remote Similarity 0.6975 NPC478183
Remote Similarity 0.6975 NPC49217
Remote Similarity 0.6975 NPC56233
Remote Similarity 0.697 NPC317054
Remote Similarity 0.6957 NPC311276
Remote Similarity 0.6944 NPC306397
Remote Similarity 0.6941 NPC308931
Remote Similarity 0.6941 NPC15102
Remote Similarity 0.6941 NPC99939
Remote Similarity 0.6937 NPC279918
Remote Similarity 0.6937 NPC131718
Remote Similarity 0.6933 NPC169433
Remote Similarity 0.6918 NPC129721
Remote Similarity 0.6912 NPC473901
Remote Similarity 0.6905 NPC314919
Remote Similarity 0.6903 NPC105811
Remote Similarity 0.6894 NPC282231
Remote Similarity 0.689 NPC32534
Remote Similarity 0.689 NPC194411
Remote Similarity 0.689 NPC91895
Remote Similarity 0.6887 NPC104483
Remote Similarity 0.6886 NPC59269
Remote Similarity 0.6875 NPC230869
Remote Similarity 0.6875 NPC250361
Remote Similarity 0.6875 NPC213774
Remote Similarity 0.6871 NPC474561
Remote Similarity 0.6871 NPC49954
Remote Similarity 0.6871 NPC160105
Remote Similarity 0.6867 NPC471312

Drug Structure

External Identifiers

TTD   DIB012111
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  203.14
ALogP  -0.9777
MLogP  2.45
XLogP  1.298
HDA  3
HBD  1
Rotatable Bonds  1
TPSA  28.16
RO5 Violation  0